data_A1CEH
# 
_chem_comp.id                                    A1CEH 
_chem_comp.name                                  "N-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-28 
_chem_comp.pdbx_modified_date                    2025-11-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        363.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9OTY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1CEH C02 C1  C 0 1 N N N N N N 137.699 91.612 127.773 -3.959 0.370  -0.219 C02 A1CEH 1  
A1CEH C04 C2  C 0 1 Y N N N N N 138.597 90.436 128.117 -5.295 -0.257 -0.145 C04 A1CEH 2  
A1CEH C05 C3  C 0 1 Y N N N N N 138.316 89.671 129.233 -6.315 0.164  -1.001 C05 A1CEH 3  
A1CEH C06 C4  C 0 1 Y N N N N N 139.129 88.599 129.552 -7.560 -0.426 -0.927 C06 A1CEH 4  
A1CEH C07 C5  C 0 1 Y N N N N N 140.217 88.301 128.751 -7.800 -1.431 -0.007 C07 A1CEH 5  
A1CEH C08 C6  C 0 1 Y N N N N N 140.494 89.066 127.631 -6.793 -1.853 0.844  C08 A1CEH 6  
A1CEH C09 C7  C 0 1 Y N N N N N 139.680 90.138 127.312 -5.542 -1.276 0.776  C09 A1CEH 7  
A1CEH C10 C8  C 0 1 Y N N N N N 135.730 92.526 126.517 -1.689 0.478  0.470  C10 A1CEH 8  
A1CEH C11 C9  C 0 1 Y N N N N N 135.614 92.956 125.195 -1.513 1.810  0.107  C11 A1CEH 9  
A1CEH C12 C10 C 0 1 Y N N N N N 134.772 94.018 124.881 -0.247 2.331  -0.027 C12 A1CEH 10 
A1CEH C13 C11 C 0 1 Y N N N N N 134.041 94.648 125.899 0.869  1.519  0.202  C13 A1CEH 11 
A1CEH C14 C12 C 0 1 Y N N N N N 134.163 94.217 127.207 0.684  0.182  0.567  C14 A1CEH 12 
A1CEH C15 C13 C 0 1 N N N N N N 133.259 95.087 128.090 2.062  -0.407 0.738  C15 A1CEH 13 
A1CEH C17 C14 C 0 1 N N R N N N 131.673 97.049 127.707 4.469  0.564  0.489  C17 A1CEH 14 
A1CEH C18 C15 C 0 1 N N N N N N 132.112 97.558 129.017 5.036  0.746  -0.923 C18 A1CEH 15 
A1CEH C19 C16 C 0 1 N N N N N N 131.173 98.568 129.541 4.540  -0.409 -1.800 C19 A1CEH 16 
A1CEH C20 C17 C 0 1 N N N N N N 129.702 98.173 129.537 4.924  -1.716 -1.159 C20 A1CEH 17 
A1CEH C23 C18 C 0 1 N N N N N N 130.363 96.301 127.829 4.857  -0.796 1.006  C23 A1CEH 18 
A1CEH C25 C19 C 0 1 N N N N N N 133.046 95.825 125.878 2.316  1.785  0.140  C25 A1CEH 19 
A1CEH C27 C20 C 0 1 Y N N N N N 135.010 93.148 127.524 -0.582 -0.332 0.705  C27 A1CEH 20 
A1CEH N01 N1  N 0 1 N N N N N N 136.600 91.418 126.854 -2.975 -0.043 0.604  N01 A1CEH 21 
A1CEH N16 N2  N 0 1 N N N N N N 132.605 96.048 127.237 3.009  0.675  0.449  N16 A1CEH 22 
A1CEH N22 N3  N 0 1 N N N N N N 129.342 97.028 128.642 5.050  -1.829 0.171  N22 A1CEH 23 
A1CEH O03 O1  O 0 1 N N N N N N 137.904 92.673 128.257 -3.746 1.253  -1.026 O03 A1CEH 24 
A1CEH O21 O2  O 0 1 N N N N N N 128.896 98.748 130.184 5.122  -2.686 -1.859 O21 A1CEH 25 
A1CEH O24 O3  O 0 1 N N N N N N 130.173 95.243 127.336 4.997  -0.961 2.198  O24 A1CEH 26 
A1CEH O26 O4  O 0 1 N N N N N N 132.712 96.430 124.921 2.814  2.856  -0.150 O26 A1CEH 27 
A1CEH H1  H1  H 0 1 N N N N N N 137.465 89.909 129.854 -6.130 0.949  -1.718 H1  A1CEH 28 
A1CEH H2  H2  H 0 1 N N N N N N 138.916 87.997 130.423 -8.350 -0.101 -1.588 H2  A1CEH 29 
A1CEH H3  H3  H 0 1 N N N N N N 140.855 87.466 129.001 -8.776 -1.889 0.047  H3  A1CEH 30 
A1CEH H4  H4  H 0 1 N N N N N N 141.343 88.827 127.008 -6.987 -2.638 1.559  H4  A1CEH 31 
A1CEH H5  H5  H 0 1 N N N N N N 139.890 90.738 126.439 -4.757 -1.607 1.441  H5  A1CEH 32 
A1CEH H6  H6  H 0 1 N N N N N N 136.178 92.465 124.416 -2.374 2.438  -0.071 H6  A1CEH 33 
A1CEH H7  H7  H 0 1 N N N N N N 134.682 94.356 123.859 -0.114 3.365  -0.310 H7  A1CEH 34 
A1CEH H8  H8  H 0 1 N N N N N N 132.508 94.459 128.591 2.195  -0.758 1.762  H8  A1CEH 35 
A1CEH H9  H9  H 0 1 N N N N N N 133.864 95.608 128.846 2.207  -1.231 0.039  H9  A1CEH 36 
A1CEH H10 H10 H 0 1 N N N N N N 131.574 97.871 126.983 4.876  1.333  1.146  H10 A1CEH 37 
A1CEH H11 H11 H 0 1 N N N N N N 132.169 96.719 129.727 4.691  1.694  -1.337 H11 A1CEH 38 
A1CEH H12 H12 H 0 1 N N N N N N 133.107 98.015 128.909 6.125  0.735  -0.885 H12 A1CEH 39 
A1CEH H13 H13 H 0 1 N N N N N N 131.460 98.789 130.580 3.456  -0.354 -1.896 H13 A1CEH 40 
A1CEH H14 H14 H 0 1 N N N N N N 131.280 99.477 128.930 4.997  -0.338 -2.788 H14 A1CEH 41 
A1CEH H15 H15 H 0 1 N N N N N N 135.101 92.811 128.546 -0.718 -1.365 0.991  H15 A1CEH 42 
A1CEH H16 H16 H 0 1 N N N N N N 136.440 90.517 126.450 -3.161 -0.703 1.291  H16 A1CEH 43 
A1CEH H17 H17 H 0 1 N N N N N N 128.386 96.740 128.587 5.291  -2.691 0.545  H17 A1CEH 44 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1CEH C12 C11 DOUB Y N 1  
A1CEH C12 C13 SING Y N 2  
A1CEH O26 C25 DOUB N N 3  
A1CEH C11 C10 SING Y N 4  
A1CEH C25 C13 SING N N 5  
A1CEH C25 N16 SING N N 6  
A1CEH C13 C14 DOUB Y N 7  
A1CEH C10 N01 SING N N 8  
A1CEH C10 C27 DOUB Y N 9  
A1CEH N01 C02 SING N N 10 
A1CEH C14 C27 SING Y N 11 
A1CEH C14 C15 SING N N 12 
A1CEH N16 C17 SING N N 13 
A1CEH N16 C15 SING N N 14 
A1CEH C09 C08 DOUB Y N 15 
A1CEH C09 C04 SING Y N 16 
A1CEH O24 C23 DOUB N N 17 
A1CEH C08 C07 SING Y N 18 
A1CEH C17 C23 SING N N 19 
A1CEH C17 C18 SING N N 20 
A1CEH C02 C04 SING N N 21 
A1CEH C02 O03 DOUB N N 22 
A1CEH C23 N22 SING N N 23 
A1CEH C04 C05 DOUB Y N 24 
A1CEH N22 C20 SING N N 25 
A1CEH C07 C06 DOUB Y N 26 
A1CEH C18 C19 SING N N 27 
A1CEH C05 C06 SING Y N 28 
A1CEH C20 C19 SING N N 29 
A1CEH C20 O21 DOUB N N 30 
A1CEH C05 H1  SING N N 31 
A1CEH C06 H2  SING N N 32 
A1CEH C07 H3  SING N N 33 
A1CEH C08 H4  SING N N 34 
A1CEH C09 H5  SING N N 35 
A1CEH C11 H6  SING N N 36 
A1CEH C12 H7  SING N N 37 
A1CEH C15 H8  SING N N 38 
A1CEH C15 H9  SING N N 39 
A1CEH C17 H10 SING N N 40 
A1CEH C18 H11 SING N N 41 
A1CEH C18 H12 SING N N 42 
A1CEH C19 H13 SING N N 43 
A1CEH C19 H14 SING N N 44 
A1CEH C27 H15 SING N N 45 
A1CEH N01 H16 SING N N 46 
A1CEH N22 H17 SING N N 47 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1CEH SMILES           ACDLabs              14.52   "O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)NC(=O)c1ccccc1"                                                                                                                  
A1CEH InChI            InChI                1.06    "InChI=1S/C20H17N3O4/c24-17-9-8-16(19(26)22-17)23-11-13-10-14(6-7-15(13)20(23)27)21-18(25)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,21,25)(H,22,24,26)/t16-/m1/s1" 
A1CEH InChIKey         InChI                1.06    CIVWAWPQWLUMPF-MRXNPFEDSA-N                                                                                                                                      
A1CEH SMILES_CANONICAL CACTVS               3.385   "O=C1CC[C@@H](N2Cc3cc(NC(=O)c4ccccc4)ccc3C2=O)C(=O)N1"                                                                                                           
A1CEH SMILES           CACTVS               3.385   "O=C1CC[CH](N2Cc3cc(NC(=O)c4ccccc4)ccc3C2=O)C(=O)N1"                                                                                                             
A1CEH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(=O)Nc2ccc3c(c2)CN(C3=O)[C@@H]4CCC(=O)NC4=O"                                                                                                         
A1CEH SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(=O)Nc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O"                                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CEH "SYSTEMATIC NAME" ACDLabs              14.52   "N-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}benzamide"                     
A1CEH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-1-oxidanylidene-3~{H}-isoindol-5-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CEH "Create component" 2025-05-28 RCSB 
A1CEH "Initial release"  2025-11-19 RCSB 
# 
